Molecule

ID:67201

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₄O
Molecular Mass
252.70012
Exact Mass
252.07778874
Charge
0
InChI
InChI=1S/C11H13ClN4O/c1-11(2,3)9(17)16-10-14-7(12)6-4-5-13-8(6)15-10/h4-5H,1-3H3,(H2,13,14,15,16,17)
InChIKey
HNBVXLCVUIJCSK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1nc(Cl)c2c(n1)[nH]cc2
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1nc2c(c(n1)Cl)cc[nH]2
Calculated Properties
JChem
Acid pKa
11.8954525
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0561843
LogD (pH = 7.4)
3.0562005
Log P
3.056214
Molar Refractivity
68.1389
Polarizability
25.46948
Polar Surface Area
70.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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